[CP2K:10184] Re: rewrite cp2k cube file for Henkelman's code

[David T]

You are right Matt.
I did it for the 1st time in this article: 
https://pubs.acs.org/doi/abs/10.1021/jp901753p

Sadly Henkelman and VASP persons have started using my Algorithm without 
citing it... but that is another story....


On Tuesday, 17 April 2018 19:19:13 UTC+1, Matt W wrote:
>
> I _think_ it should add the approximate core charge for GPW (i.e. a 
> gaussian with charge +Z centred on the atom), which should be enough for 
> the correct topology for AIM. 
>
> I'm not speaking from experience though. May well be wrong.
>
> On Tuesday, April 17, 2018 at 7:08:09 PM UTC+1, Ada Sedova wrote:
>>
>> I think that only works if you're using GAPW, though, am I right? Because 
>> if you are not calculating the core electrons they won't print? At least 
>> that's according to another thread I read on this forum...
>>
>> On Tue, Apr 17, 2018 at 12:49 PM, Matt W <matt... at gmail.com> wrote:
>>
>>>
>>> https://manual.cp2k.org/cp2k-5_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/TOT_DENSITY_CUBE.html
>>>
>>> I think.
>>>
>>> On Tuesday, April 17, 2018 at 5:14:12 PM UTC+1, Ada Sedova wrote:
>>>>
>>>> Hi all-
>>>> There was a thread from 2016 about finding a way to add core electrons 
>>>> to a cp2k cube file so that Bader analysis can be performed with 
>>>> Henkelman's code, which takes cube files, but of the Gaussian format, which 
>>>> includes all electrons. There was no definitive solution posted, but a 
>>>> suggestion was to hack the Manz DDEC code to add core electrons and print 
>>>> out a new cube. The Manz code has gone through some changes and a brief 
>>>> look at it did not reveal a rewrite option. 
>>>>
>>>> I was wondering if there have been any updates on the ability to use 
>>>> Henkelman's with a cp2k cube file. The other option would be to create a 
>>>> VASP CHGCAR file from a cp2k cube file, but the core electrons still need 
>>>> to be added somehow.
>>>>
>>>> Thanks!
>>>> AS
>>>>
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>>
>>
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